Vibrational Frequencies calculated at TPSSh/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3146 |
3043 |
9.66 |
58.72 |
0.75 |
0.86 |
2 |
A' |
3049 |
2949 |
27.96 |
161.54 |
0.00 |
0.01 |
3 |
A' |
2671 |
2584 |
5.45 |
130.41 |
0.22 |
0.37 |
4 |
A' |
1467 |
1419 |
6.29 |
4.70 |
0.75 |
0.86 |
5 |
A' |
1330 |
1287 |
9.13 |
0.13 |
0.18 |
0.30 |
6 |
A' |
1082 |
1047 |
9.17 |
2.27 |
0.70 |
0.82 |
7 |
A' |
785 |
759 |
0.29 |
7.94 |
0.20 |
0.33 |
8 |
A' |
698 |
675 |
2.84 |
14.82 |
0.18 |
0.31 |
9 |
A" |
3145 |
3042 |
9.76 |
70.79 |
0.75 |
0.86 |
10 |
A" |
1457 |
1410 |
3.49 |
4.30 |
0.75 |
0.86 |
11 |
A" |
957 |
925 |
3.81 |
0.16 |
0.75 |
0.86 |
12 |
A" |
247 |
239 |
11.42 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10016.8 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 9689.3 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.226 |
|
|
|
2 |
S |
0.017 |
|
|
|
3 |
H |
0.118 |
|
|
|
4 |
H |
-0.127 |
|
|
|
5 |
H |
-0.117 |
|
|
|
6 |
H |
-0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.717 |
1.450 |
0.000 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.998 |
-0.170 |
0.000 |
y |
-0.170 |
6.419 |
0.000 |
z |
0.000 |
0.000 |
4.945 |
<r2> (average value of r
2) Å
2
<r2> |
40.966 |
(<r2>)1/2 |
6.400 |